N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide

C8H7IN4O2 — CID 114553441

IUPACN-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide
SMILESN#CCNC(=O)Cn1ncc(I)cc1=O
InChIInChI=1S/C8H7IN4O2/c9-6-3-8(15)13(12-4-6)5-7(14)11-2-1-10/h3-4H,2,5H2,(H,11,14)
InChIKeyLMEAUVGTCREGOD-UHFFFAOYSA-N
MW318.07 g/mol
LogP-0.51
Rot. Bonds3

About N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide

N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide (PubChem CID 114553441) has the molecular formula C8H7IN4O2 and a molecular weight of 318.07 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide
PubChem CID114553441
Molecular FormulaC8H7IN4O2
Molecular Weight318.07 g/mol
Exact Mass317.96
IUPAC NameN-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide
SMILESN#CCNC(=O)Cn1ncc(I)cc1=O
InChIInChI=1S/C8H7IN4O2/c9-6-3-8(15)13(12-4-6)5-7(14)11-2-1-10/h3-4H,2,5H2,(H,11,14)
InChIKeyLMEAUVGTCREGOD-UHFFFAOYSA-N
XLogP-0.51
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.07
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide (CID 114553441) is N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide is N#CCNC(=O)Cn1ncc(I)cc1=O.
What is the InChIKey of N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide?
The InChIKey is LMEAUVGTCREGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN4O2/c9-6-3-8(15)13(12-4-6)5-7(14)11-2-1-10/h3-4H,2,5H2,(H,11,14).
What are the key properties of N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide?
N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide has a molecular weight of 318.07 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(4-iodo-6-oxopyridazin-1-yl)acetamide is sourced from PubChem (CID 114553441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).